REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEQQDLDDL AQVILSAVTS NTDTSKSARA QALSTALASS LADLLISESS DATA SEQUENCE GSSYQTQISA LTNILSDCFV TTTGSNNPAF VSRVQTLIAV LSQSSSNAIS DATA SEQUENCE GATGGSAFAQ SQAFQQSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 1.545 117.246 115.700 0.001 0.000 2.651 2 S HA 0.229 4.703 4.470 0.007 0.000 0.279 2 S C -0.565 174.039 174.600 0.007 0.000 1.148 2 S CA -0.427 57.776 58.200 0.005 0.000 0.837 2 S CB 1.700 64.903 63.200 0.005 0.000 1.138 2 S HN -0.011 8.299 8.310 0.001 0.000 0.478 3 E N -1.024 119.183 120.200 0.011 0.000 2.885 3 E HA -0.361 4.094 4.350 0.020 -0.093 0.267 3 E C -1.494 175.115 176.600 0.016 0.000 1.100 3 E CA 1.764 58.173 56.400 0.016 0.000 0.779 3 E CB -2.453 27.255 29.700 0.014 0.000 1.383 3 E HN 0.235 8.762 8.360 0.013 -0.160 0.443 4 Q N -6.347 113.460 119.800 0.011 0.000 2.546 4 Q HA -0.115 4.231 4.340 0.010 0.000 0.226 4 Q C 0.769 176.771 176.000 0.002 0.000 0.769 4 Q CA 0.140 55.947 55.803 0.007 0.000 0.954 4 Q CB -0.011 28.729 28.738 0.003 0.000 1.319 4 Q HN -0.217 7.966 8.270 0.009 0.092 0.534 5 Q N 0.859 120.658 119.800 -0.000 0.000 2.167 5 Q HA -0.156 4.176 4.340 -0.014 0.000 0.202 5 Q C 1.592 177.599 176.000 0.011 0.000 0.970 5 Q CA 2.916 58.716 55.803 -0.004 0.000 0.855 5 Q CB -1.185 27.547 28.738 -0.010 0.000 0.911 5 Q HN 0.450 8.720 8.270 0.000 0.000 0.438 6 D N -2.866 117.548 120.400 0.022 0.000 2.221 6 D HA -0.222 4.453 4.640 0.058 0.000 0.204 6 D C 2.009 178.327 176.300 0.029 0.000 0.982 6 D CA 3.236 57.259 54.000 0.038 0.000 0.857 6 D CB -0.650 40.173 40.800 0.038 0.000 0.934 6 D HN 0.523 8.904 8.370 0.018 0.000 0.475 7 L N -2.053 119.179 121.223 0.015 0.000 2.131 7 L HA -0.244 4.104 4.340 0.014 0.000 0.206 7 L C 1.916 178.780 176.870 -0.011 0.000 1.087 7 L CA 2.902 57.746 54.840 0.007 0.000 0.767 7 L CB -0.356 41.708 42.059 0.008 0.000 0.917 7 L HN -0.711 7.359 8.230 0.012 0.167 0.441 8 D N -0.574 119.815 120.400 -0.020 0.000 2.144 8 D HA -0.287 4.325 4.640 -0.046 0.000 0.200 8 D C 1.803 178.064 176.300 -0.064 0.000 0.978 8 D CA 4.604 58.579 54.000 -0.042 0.000 0.833 8 D CB -0.355 40.419 40.800 -0.045 0.000 0.961 8 D HN -0.379 7.984 8.370 -0.013 0.000 0.470 9 D N 0.341 120.717 120.400 -0.040 0.000 2.144 9 D HA -0.205 4.333 4.640 -0.170 0.000 0.200 9 D C 2.267 178.544 176.300 -0.037 0.000 0.978 9 D CA 3.244 57.213 54.000 -0.051 0.000 0.833 9 D CB -0.097 40.758 40.800 0.093 0.000 0.961 9 D HN -0.441 7.923 8.370 -0.010 0.000 0.470 10 L N -0.538 120.685 121.223 -0.001 0.000 2.083 10 L HA -0.359 3.996 4.340 0.025 0.000 0.209 10 L C 1.653 178.506 176.870 -0.028 0.000 1.083 10 L CA 3.382 58.224 54.840 0.004 0.000 0.752 10 L CB -0.393 41.676 42.059 0.016 0.000 0.899 10 L HN 0.155 8.209 8.230 0.011 0.182 0.433 11 A N -1.650 121.141 122.820 -0.048 0.000 1.883 11 A HA -0.434 3.852 4.320 -0.056 0.000 0.217 11 A C 1.934 179.463 177.584 -0.091 0.000 1.186 11 A CA 3.413 55.411 52.037 -0.065 0.000 0.624 11 A CB -0.974 17.987 19.000 -0.064 0.000 0.822 11 A HN -0.208 7.916 8.150 -0.043 0.000 0.444 12 Q N -1.853 117.869 119.800 -0.130 0.000 2.167 12 Q HA -0.236 4.016 4.340 -0.147 0.000 0.202 12 Q C 2.315 178.227 176.000 -0.146 0.000 0.970 12 Q CA 2.809 58.506 55.803 -0.177 0.000 0.855 12 Q CB -0.019 28.543 28.738 -0.293 0.000 0.911 12 Q HN -0.614 7.574 8.270 -0.136 0.000 0.438 13 V N 1.051 120.906 119.914 -0.098 0.000 2.649 13 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 13 V C 1.781 177.876 176.094 0.001 0.000 1.054 13 V CA 2.061 64.356 62.300 -0.008 0.000 1.073 13 V CB -0.101 31.773 31.823 0.085 0.000 0.699 13 V HN 0.136 8.265 8.190 -0.101 0.000 0.463 14 I N -0.051 120.508 120.570 -0.019 0.000 2.315 14 I HA -0.559 3.613 4.170 0.003 0.000 0.248 14 I C 1.663 177.732 176.117 -0.080 0.000 1.117 14 I CA 4.118 65.401 61.300 -0.029 0.000 1.404 14 I CB -0.193 37.789 38.000 -0.030 0.000 1.071 14 I HN 0.248 8.335 8.210 -0.028 0.106 0.419 15 L N -0.166 121.001 121.223 -0.093 0.000 2.042 15 L HA -0.362 3.889 4.340 -0.148 0.000 0.210 15 L C 2.636 179.446 176.870 -0.100 0.000 1.076 15 L CA 3.571 58.342 54.840 -0.115 0.000 0.749 15 L CB -1.474 40.520 42.059 -0.107 0.000 0.893 15 L HN -0.040 8.139 8.230 -0.084 0.000 0.432 16 S N -2.341 113.323 115.700 -0.060 0.000 2.442 16 S HA -0.382 4.069 4.470 -0.031 0.000 0.236 16 S C -0.008 174.590 174.600 -0.002 0.000 1.007 16 S CA 2.561 60.747 58.200 -0.023 0.000 0.965 16 S CB -0.062 63.147 63.200 0.016 0.000 0.773 16 S HN -0.271 7.934 8.310 -0.058 0.071 0.504 17 A N -1.213 121.603 122.820 -0.006 0.000 1.871 17 A HA 0.071 4.484 4.320 0.154 0.000 0.211 17 A C 2.521 180.006 177.584 -0.165 0.000 1.207 17 A CA 2.048 54.126 52.037 0.068 0.000 0.620 17 A CB 0.200 19.299 19.000 0.164 0.000 0.860 17 A HN -0.437 7.515 8.150 -0.034 0.178 0.450 18 V N -3.533 116.118 119.914 -0.438 0.000 2.427 18 V HA -0.317 2.886 4.120 -1.528 0.000 0.248 18 V C 1.614 177.416 176.094 -0.488 0.000 1.051 18 V CA 3.660 65.495 62.300 -0.775 0.000 1.048 18 V CB -1.341 30.123 31.823 -0.598 0.000 0.666 18 V HN 0.294 8.310 8.190 -0.291 0.000 0.456 19 T N 1.824 116.208 114.554 -0.283 0.000 3.118 19 T HA -0.103 4.103 4.350 -0.240 0.000 0.260 19 T C 1.399 176.024 174.700 -0.125 0.000 1.139 19 T CA 2.391 64.372 62.100 -0.198 0.000 1.085 19 T CB -0.813 67.970 68.868 -0.140 0.000 0.934 19 T HN 0.057 8.155 8.240 -0.236 0.000 0.518 20 S N 1.355 117.006 115.700 -0.083 0.000 2.442 20 S HA -0.215 4.254 4.470 -0.002 0.000 0.236 20 S C 0.816 175.426 174.600 0.017 0.000 1.007 20 S CA 2.168 60.370 58.200 0.003 0.000 0.965 20 S CB -0.205 63.043 63.200 0.080 0.000 0.773 20 S HN -0.397 7.660 8.310 -0.115 0.184 0.504 21 N N -1.724 116.965 118.700 -0.017 0.000 2.449 21 N HA 0.020 4.786 4.740 0.042 0.000 0.191 21 N C -0.687 174.789 175.510 -0.057 0.000 1.161 21 N CA 0.652 53.694 53.050 -0.013 0.000 0.863 21 N CB 0.595 39.074 38.487 -0.013 0.000 0.980 21 N HN -0.701 7.587 8.380 -0.091 0.037 0.458 22 T N -5.510 109.001 114.554 -0.072 0.000 5.334 22 T HA -0.442 3.954 4.350 -0.059 -0.081 0.288 22 T C -1.083 173.560 174.700 -0.095 0.000 1.733 22 T CA 1.314 63.379 62.100 -0.059 0.000 2.925 22 T CB -0.859 68.004 68.868 -0.009 0.000 1.649 22 T HN -0.223 7.767 8.240 -0.073 0.207 1.007 23 D N 2.688 122.952 120.400 -0.226 0.000 2.342 23 D HA 0.033 4.536 4.640 -0.228 0.000 0.260 23 D C 0.580 176.770 176.300 -0.184 0.000 1.278 23 D CA 0.269 54.068 54.000 -0.334 0.000 0.910 23 D CB -0.717 39.620 40.800 -0.771 0.000 1.079 23 D HN -0.083 8.058 8.370 -0.271 0.066 0.496 24 T N 4.854 119.368 114.554 -0.067 0.000 2.821 24 T HA -0.222 4.093 4.350 -0.059 0.000 0.267 24 T C 1.669 176.348 174.700 -0.036 0.000 1.046 24 T CA 3.548 65.624 62.100 -0.040 0.000 1.139 24 T CB 0.143 69.010 68.868 -0.001 0.000 0.871 24 T HN 0.127 8.360 8.240 -0.012 0.000 0.454 25 S N 1.544 117.251 115.700 0.011 0.000 2.442 25 S HA -0.196 4.292 4.470 0.029 0.000 0.236 25 S C 1.475 176.061 174.600 -0.023 0.000 1.007 25 S CA 2.402 60.625 58.200 0.039 0.000 0.965 25 S CB -0.402 62.899 63.200 0.168 0.000 0.773 25 S HN 0.291 8.640 8.310 0.065 0.000 0.504 26 K N 1.425 121.753 120.400 -0.119 0.000 2.280 26 K HA -0.248 3.992 4.320 -0.133 0.000 0.202 26 K C 1.492 178.021 176.600 -0.119 0.000 1.047 26 K CA 1.847 58.037 56.287 -0.162 0.000 0.942 26 K CB -0.798 31.532 32.500 -0.284 0.000 0.739 26 K HN -0.233 7.877 8.250 -0.174 0.035 0.457 27 S N -1.298 114.347 115.700 -0.093 0.000 2.447 27 S HA -0.350 4.070 4.470 -0.083 0.000 0.233 27 S C 1.103 175.671 174.600 -0.052 0.000 1.006 27 S CA 2.140 60.297 58.200 -0.072 0.000 0.957 27 S CB -0.233 62.931 63.200 -0.061 0.000 0.773 27 S HN -0.239 7.872 8.310 -0.089 0.146 0.507 28 A N 0.668 123.465 122.820 -0.039 0.000 1.929 28 A HA -0.135 4.169 4.320 -0.026 0.000 0.216 28 A C 2.345 179.909 177.584 -0.032 0.000 1.176 28 A CA 2.529 54.550 52.037 -0.027 0.000 0.628 28 A CB -0.523 18.471 19.000 -0.010 0.000 0.816 28 A HN -0.424 7.563 8.150 -0.037 0.141 0.444 29 R N -1.887 118.588 120.500 -0.042 0.000 2.237 29 R HA -0.235 4.085 4.340 -0.034 0.000 0.219 29 R C 1.728 177.995 176.300 -0.055 0.000 1.080 29 R CA 1.291 57.363 56.100 -0.047 0.000 0.995 29 R CB -0.801 29.464 30.300 -0.059 0.000 0.875 29 R HN -0.455 7.695 8.270 -0.048 0.091 0.462 30 A N 0.271 123.054 122.820 -0.062 0.000 1.917 30 A HA -0.369 3.912 4.320 -0.065 0.000 0.219 30 A C 1.790 179.346 177.584 -0.046 0.000 1.182 30 A CA 3.466 55.467 52.037 -0.059 0.000 0.633 30 A CB -1.001 17.961 19.000 -0.063 0.000 0.819 30 A HN -0.308 7.667 8.150 -0.066 0.135 0.448 31 Q N -3.747 116.030 119.800 -0.039 0.000 2.224 31 Q HA -0.225 4.096 4.340 -0.032 0.000 0.203 31 Q C 1.307 177.289 176.000 -0.030 0.000 0.970 31 Q CA 2.313 58.097 55.803 -0.032 0.000 0.865 31 Q CB -0.229 28.493 28.738 -0.027 0.000 0.922 31 Q HN -0.420 7.815 8.270 -0.039 0.011 0.445 32 A N -1.270 121.531 122.820 -0.031 0.000 1.930 32 A HA -0.071 4.232 4.320 -0.028 0.000 0.215 32 A C 2.456 180.018 177.584 -0.036 0.000 1.176 32 A CA 2.118 54.137 52.037 -0.031 0.000 0.632 32 A CB -0.281 18.702 19.000 -0.027 0.000 0.819 32 A HN -0.573 7.418 8.150 -0.034 0.139 0.445 33 L N -0.094 121.106 121.223 -0.039 0.000 2.081 33 L HA -0.360 3.956 4.340 -0.040 0.000 0.212 33 L C 1.760 178.608 176.870 -0.036 0.000 1.080 33 L CA 2.931 57.747 54.840 -0.040 0.000 0.754 33 L CB -1.002 41.030 42.059 -0.044 0.000 0.893 33 L HN 0.344 8.549 8.230 -0.042 0.000 0.433 34 S N -0.944 114.736 115.700 -0.034 0.000 2.440 34 S HA -0.372 4.082 4.470 -0.027 0.000 0.238 34 S C 1.364 175.947 174.600 -0.028 0.000 1.010 34 S CA 3.238 61.420 58.200 -0.029 0.000 0.972 34 S CB -0.521 62.662 63.200 -0.028 0.000 0.774 34 S HN -0.128 8.161 8.310 -0.036 0.000 0.501 35 T N 2.888 117.421 114.554 -0.034 0.000 2.951 35 T HA -0.226 4.106 4.350 -0.030 0.000 0.268 35 T C 0.971 175.639 174.700 -0.054 0.000 1.073 35 T CA 3.185 65.262 62.100 -0.038 0.000 1.134 35 T CB -0.108 68.736 68.868 -0.039 0.000 0.884 35 T HN -0.259 7.798 8.240 -0.035 0.162 0.479 36 A N 1.301 124.084 122.820 -0.062 0.000 1.930 36 A HA -0.180 4.058 4.320 -0.137 0.000 0.217 36 A C 1.592 179.152 177.584 -0.040 0.000 1.175 36 A CA 2.901 54.888 52.037 -0.083 0.000 0.627 36 A CB -0.914 18.042 19.000 -0.074 0.000 0.815 36 A HN -0.321 7.663 8.150 -0.052 0.135 0.443 37 L N -1.182 120.030 121.223 -0.018 0.000 2.043 37 L HA -0.416 3.935 4.340 0.017 0.000 0.212 37 L C 1.313 178.189 176.870 0.011 0.000 1.075 37 L CA 3.480 58.321 54.840 0.003 0.000 0.752 37 L CB -0.871 41.185 42.059 -0.005 0.000 0.891 37 L HN -0.709 7.432 8.230 -0.025 0.073 0.432 38 A N -2.532 120.288 122.820 -0.001 0.000 1.978 38 A HA -0.381 3.946 4.320 0.012 0.000 0.220 38 A C 2.311 179.911 177.584 0.027 0.000 1.170 38 A CA 3.295 55.337 52.037 0.007 0.000 0.636 38 A CB -1.426 17.572 19.000 -0.005 0.000 0.810 38 A HN -0.264 7.878 8.150 -0.013 0.000 0.448 39 S N -2.397 113.316 115.700 0.021 0.000 2.387 39 S HA -0.327 4.203 4.470 0.099 0.000 0.226 39 S C 2.176 176.912 174.600 0.226 0.000 1.026 39 S CA 2.805 61.055 58.200 0.083 0.000 0.972 39 S CB -0.232 62.909 63.200 -0.098 0.000 0.814 39 S HN -0.623 7.562 8.310 -0.015 0.115 0.477 40 S N 3.150 118.956 115.700 0.177 0.000 2.382 40 S HA -0.318 4.456 4.470 0.234 -0.163 0.228 40 S C 2.085 176.741 174.600 0.095 0.000 1.027 40 S CA 3.289 61.588 58.200 0.166 0.000 0.991 40 S CB 0.175 63.443 63.200 0.112 0.000 0.823 40 S HN -0.148 8.221 8.310 0.099 0.000 0.469 41 L N 1.317 122.580 121.223 0.066 0.000 1.989 41 L HA -0.255 4.105 4.340 0.034 0.000 0.211 41 L C 1.693 178.591 176.870 0.046 0.000 1.071 41 L CA 3.001 57.867 54.840 0.043 0.000 0.749 41 L CB -0.304 41.772 42.059 0.029 0.000 0.890 41 L HN 0.026 8.293 8.230 0.061 0.000 0.431 42 A N -1.589 121.269 122.820 0.063 0.000 1.972 42 A HA -0.384 3.961 4.320 0.041 0.000 0.219 42 A C 1.996 179.612 177.584 0.052 0.000 1.169 42 A CA 2.964 55.038 52.037 0.060 0.000 0.635 42 A CB -0.964 18.082 19.000 0.078 0.000 0.810 42 A HN 0.001 8.133 8.150 0.072 0.061 0.446 43 D N -2.032 118.404 120.400 0.059 0.000 2.263 43 D HA -0.241 4.388 4.640 -0.019 0.000 0.208 43 D C 1.902 178.198 176.300 -0.007 0.000 0.971 43 D CA 3.171 57.171 54.000 -0.000 0.000 0.867 43 D CB 0.006 40.778 40.800 -0.048 0.000 0.929 43 D HN -0.350 8.074 8.370 0.105 0.009 0.492 44 L N -1.068 120.160 121.223 0.008 0.000 2.141 44 L HA 0.022 4.359 4.340 -0.004 0.000 0.209 44 L C 1.833 178.704 176.870 0.002 0.000 1.094 44 L CA 3.124 57.966 54.840 0.003 0.000 0.763 44 L CB -0.279 41.785 42.059 0.008 0.000 0.908 44 L HN -0.413 7.689 8.230 0.022 0.141 0.437 45 L N -0.540 120.687 121.223 0.007 0.000 2.265 45 L HA -0.150 4.193 4.340 0.004 0.000 0.215 45 L C 0.807 177.677 176.870 0.001 0.000 1.117 45 L CA 2.378 57.222 54.840 0.006 0.000 0.782 45 L CB 0.326 42.392 42.059 0.011 0.000 0.914 45 L HN -0.536 7.604 8.230 0.013 0.098 0.441 46 I N -10.071 110.496 120.570 -0.005 0.000 3.974 46 I HA 0.139 4.304 4.170 -0.009 0.000 0.334 46 I C -0.447 175.659 176.117 -0.019 0.000 1.437 46 I CA -0.628 60.665 61.300 -0.012 0.000 1.113 46 I CB 0.008 37.999 38.000 -0.015 0.000 1.063 46 I HN -0.907 7.163 8.210 -0.004 0.137 0.400 47 S N -1.998 113.692 115.700 -0.016 0.000 3.358 47 S HA -0.433 4.028 4.470 -0.014 0.000 0.309 47 S C 0.476 175.059 174.600 -0.028 0.000 1.247 47 S CA 1.599 59.788 58.200 -0.018 0.000 0.961 47 S CB -1.128 62.063 63.200 -0.014 0.000 1.074 47 S HN -0.198 7.919 8.310 -0.011 0.187 0.625 48 E N -0.093 120.082 120.200 -0.042 0.000 2.479 48 E HA -0.058 4.259 4.350 -0.055 0.000 0.193 48 E C -0.359 176.200 176.600 -0.068 0.000 1.049 48 E CA -0.080 56.281 56.400 -0.064 0.000 0.870 48 E CB 0.278 29.921 29.700 -0.095 0.000 0.944 48 E HN -0.271 8.016 8.360 -0.040 0.049 0.492 49 S N -2.941 112.733 115.700 -0.043 0.000 2.593 49 S HA -0.004 4.444 4.470 -0.037 0.000 0.217 49 S C 1.335 175.925 174.600 -0.018 0.000 0.966 49 S CA 0.566 58.749 58.200 -0.028 0.000 0.914 49 S CB 0.112 63.307 63.200 -0.008 0.000 0.776 49 S HN -0.499 7.733 8.310 -0.033 0.058 0.523 50 S N 2.168 117.856 115.700 -0.020 0.000 2.420 50 S HA -0.227 4.237 4.470 -0.009 0.000 0.237 50 S C 0.477 175.071 174.600 -0.010 0.000 1.023 50 S CA 1.993 60.185 58.200 -0.013 0.000 0.991 50 S CB -0.245 62.946 63.200 -0.015 0.000 0.792 50 S HN -0.493 7.731 8.310 -0.026 0.071 0.488 51 G N -3.537 105.255 108.800 -0.013 0.000 5.103 51 G HA2 0.266 4.224 3.960 -0.002 0.000 0.233 51 G HA3 0.266 4.221 3.960 -0.007 0.000 0.233 51 G C -1.913 172.982 174.900 -0.008 0.000 0.910 51 G CA -0.178 44.917 45.100 -0.008 0.000 0.763 51 G HN -0.056 8.200 8.290 -0.021 0.022 0.290 52 S N -1.711 113.980 115.700 -0.015 0.000 2.865 52 S HA 0.158 4.730 4.470 -0.006 -0.106 0.240 52 S C 0.984 175.565 174.600 -0.031 0.000 0.795 52 S CA -1.007 57.179 58.200 -0.023 0.000 1.073 52 S CB 1.191 64.365 63.200 -0.042 0.000 1.393 52 S HN -0.803 7.496 8.310 -0.019 0.000 0.491 53 S N 2.879 118.580 115.700 0.002 0.000 2.426 53 S HA -0.428 4.047 4.470 0.008 0.000 0.259 53 S C -0.701 173.941 174.600 0.070 0.000 1.096 53 S CA 3.322 61.540 58.200 0.029 0.000 1.219 53 S CB 0.187 63.421 63.200 0.057 0.000 1.124 53 S HN 0.434 8.749 8.310 0.009 0.000 0.436 54 Y N -2.697 117.607 120.300 0.007 0.000 2.955 54 Y HA 0.080 4.634 4.550 0.006 0.000 0.240 54 Y C -1.426 174.479 175.900 0.009 0.000 0.924 54 Y CA -1.445 56.659 58.100 0.007 0.000 1.175 54 Y CB -1.089 37.374 38.460 0.005 0.000 1.154 54 Y HN -0.275 8.088 8.280 0.140 0.000 0.554 55 Q N 2.528 122.450 119.800 0.203 0.000 2.112 55 Q HA -0.389 4.018 4.340 0.112 0.000 0.206 55 Q C 1.799 177.892 176.000 0.154 0.000 0.987 55 Q CA 4.257 60.143 55.803 0.138 0.000 0.858 55 Q CB -0.415 28.372 28.738 0.081 0.000 0.905 55 Q HN 0.422 8.764 8.270 0.120 0.000 0.420 56 T N 0.802 115.492 114.554 0.228 0.000 2.708 56 T HA -0.443 3.970 4.350 0.106 0.000 0.266 56 T C 2.173 176.917 174.700 0.074 0.000 1.037 56 T CA 4.435 66.636 62.100 0.170 0.000 1.146 56 T CB -0.497 68.507 68.868 0.227 0.000 0.865 56 T HN 0.056 8.461 8.240 0.276 0.000 0.435 57 Q N 2.009 121.798 119.800 -0.019 0.000 2.079 57 Q HA -0.200 3.997 4.340 -0.239 0.000 0.200 57 Q C 2.156 178.092 176.000 -0.107 0.000 0.974 57 Q CA 3.121 58.761 55.803 -0.271 0.000 0.840 57 Q CB -0.631 27.610 28.738 -0.827 0.000 0.898 57 Q HN -0.493 7.914 8.270 0.228 0.000 0.430 58 I N -0.300 120.260 120.570 -0.018 0.000 2.179 58 I HA -0.464 3.698 4.170 -0.013 0.000 0.242 58 I C 2.014 178.142 176.117 0.019 0.000 1.088 58 I CA 3.176 64.482 61.300 0.010 0.000 1.357 58 I CB -1.259 36.769 38.000 0.047 0.000 1.051 58 I HN 0.397 8.632 8.210 0.042 0.000 0.409 59 S N 0.229 115.950 115.700 0.035 0.000 2.356 59 S HA -0.402 4.096 4.470 0.047 0.000 0.223 59 S C 2.084 176.701 174.600 0.029 0.000 1.032 59 S CA 3.803 62.027 58.200 0.039 0.000 1.005 59 S CB -0.229 62.998 63.200 0.045 0.000 0.867 59 S HN 0.253 8.486 8.310 0.050 0.107 0.449 60 A N 1.997 124.824 122.820 0.011 0.000 1.865 60 A HA -0.250 4.078 4.320 0.014 0.000 0.217 60 A C 2.201 179.783 177.584 -0.004 0.000 1.191 60 A CA 3.209 55.246 52.037 0.001 0.000 0.623 60 A CB -0.789 18.199 19.000 -0.020 0.000 0.826 60 A HN 0.160 8.315 8.150 0.008 0.000 0.444 61 L N -2.668 118.542 121.223 -0.022 0.000 2.046 61 L HA -0.314 4.013 4.340 -0.022 0.000 0.208 61 L C 2.575 179.442 176.870 -0.004 0.000 1.077 61 L CA 3.208 58.033 54.840 -0.023 0.000 0.747 61 L CB -1.208 40.824 42.059 -0.045 0.000 0.896 61 L HN 0.533 8.631 8.230 -0.039 0.108 0.432 62 T N 1.607 116.168 114.554 0.012 0.000 2.699 62 T HA -0.526 3.829 4.350 0.008 0.000 0.268 62 T C 2.116 176.862 174.700 0.075 0.000 1.036 62 T CA 5.165 67.287 62.100 0.036 0.000 1.147 62 T CB -0.430 68.476 68.868 0.064 0.000 0.862 62 T HN 0.291 8.537 8.240 0.010 0.000 0.446 63 N N 0.728 119.474 118.700 0.077 0.000 2.270 63 N HA -0.145 4.687 4.740 0.155 0.000 0.181 63 N C 1.838 177.390 175.510 0.070 0.000 1.016 63 N CA 2.379 55.486 53.050 0.095 0.000 0.870 63 N CB -0.244 38.283 38.487 0.067 0.000 0.979 63 N HN -0.333 7.989 8.380 0.054 0.091 0.431 64 I N 0.891 121.483 120.570 0.037 0.000 2.361 64 I HA -0.431 3.758 4.170 0.032 0.000 0.251 64 I C 1.378 177.507 176.117 0.020 0.000 1.133 64 I CA 3.309 64.624 61.300 0.024 0.000 1.413 64 I CB -0.132 37.871 38.000 0.004 0.000 1.073 64 I HN 0.012 8.152 8.210 0.026 0.085 0.424 65 L N -3.288 117.935 121.223 0.001 0.000 2.046 65 L HA -0.420 3.899 4.340 -0.035 0.000 0.208 65 L C 2.588 179.439 176.870 -0.031 0.000 1.077 65 L CA 2.953 57.769 54.840 -0.041 0.000 0.747 65 L CB -1.021 40.976 42.059 -0.103 0.000 0.896 65 L HN -0.088 8.061 8.230 0.003 0.083 0.432 66 S N 0.268 115.993 115.700 0.041 0.000 2.359 66 S HA -0.394 4.145 4.470 0.114 0.000 0.224 66 S C 1.908 176.596 174.600 0.147 0.000 1.035 66 S CA 3.469 61.761 58.200 0.154 0.000 1.018 66 S CB -0.132 63.266 63.200 0.330 0.000 0.876 66 S HN -0.473 7.808 8.310 0.073 0.072 0.448 67 D N 0.028 120.493 120.400 0.108 0.000 2.392 67 D HA -0.118 4.583 4.640 0.102 0.000 0.228 67 D C 0.818 177.171 176.300 0.089 0.000 1.003 67 D CA 2.045 56.100 54.000 0.091 0.000 0.917 67 D CB -0.752 40.084 40.800 0.060 0.000 0.890 67 D HN -0.091 8.335 8.370 0.094 0.000 0.532 68 C N -1.637 117.722 119.300 0.099 0.000 2.435 68 C HA -0.253 4.256 4.460 0.081 0.000 0.279 68 C C 0.781 175.897 174.990 0.210 0.000 1.321 68 C CA 1.999 61.088 59.018 0.119 0.000 1.752 68 C CB 0.572 28.369 27.740 0.094 0.000 1.959 68 C HN -0.405 7.682 8.230 0.084 0.193 0.500 69 F N 0.005 119.959 119.950 0.006 0.000 2.505 69 F HA 0.016 4.544 4.527 0.002 0.000 0.289 69 F C -0.385 175.427 175.800 0.020 0.000 1.101 69 F CA 1.171 59.177 58.000 0.011 0.000 1.446 69 F CB 1.595 40.604 39.000 0.016 0.000 1.123 69 F HN -0.504 7.952 8.300 0.300 0.024 0.564 70 V N 0.703 120.713 119.914 0.159 0.000 5.889 70 V HA -0.500 3.678 4.120 0.096 0.000 0.209 70 V C -0.405 175.708 176.094 0.033 0.000 0.681 70 V CA 1.669 64.014 62.300 0.075 0.000 0.547 70 V CB -2.109 29.736 31.823 0.037 0.000 0.309 70 V HN -0.173 8.143 8.190 0.210 0.000 0.471 71 T N 2.414 117.017 114.554 0.081 0.000 3.719 71 T HA 0.056 4.417 4.350 0.017 0.000 0.285 71 T C 0.028 174.778 174.700 0.084 0.000 0.963 71 T CA 0.970 63.102 62.100 0.052 0.000 1.154 71 T CB 0.651 69.522 68.868 0.005 0.000 1.123 71 T HN -0.034 8.292 8.240 0.143 0.000 0.448 72 T N 1.263 115.901 114.554 0.139 0.000 3.412 72 T HA 0.136 4.531 4.350 0.076 0.000 0.305 72 T C -0.160 174.618 174.700 0.130 0.000 0.892 72 T CA 0.690 62.858 62.100 0.113 0.000 0.936 72 T CB 0.319 69.250 68.868 0.104 0.000 1.202 72 T HN -0.180 8.187 8.240 0.212 0.000 0.621 73 T N -0.278 114.390 114.554 0.190 0.000 3.361 73 T HA 0.036 4.566 4.350 0.301 0.000 0.251 73 T C 0.500 175.278 174.700 0.129 0.000 1.131 73 T CA -0.162 62.094 62.100 0.260 0.000 1.001 73 T CB -0.169 68.914 68.868 0.358 0.000 1.003 73 T HN -0.310 8.054 8.240 0.206 0.000 0.558 74 G N 1.828 110.647 108.800 0.032 0.000 2.385 74 G HA2 -0.265 3.678 3.960 -0.029 0.000 0.294 74 G HA3 -0.265 3.618 3.960 -0.128 0.000 0.294 74 G C 0.668 175.568 174.900 -0.001 0.000 1.070 74 G CA 0.143 45.220 45.100 -0.038 0.000 1.172 74 G HN 0.084 8.289 8.290 0.047 0.113 0.516 75 S N -0.054 115.666 115.700 0.032 0.000 2.693 75 S HA -0.282 4.226 4.470 0.062 0.000 0.243 75 S C -0.134 174.480 174.600 0.023 0.000 0.973 75 S CA 0.956 59.181 58.200 0.042 0.000 0.969 75 S CB -0.311 62.915 63.200 0.043 0.000 0.771 75 S HN 0.283 8.617 8.310 0.039 0.000 0.542 76 N N 0.143 118.846 118.700 0.005 0.000 2.425 76 N HA 0.126 4.871 4.740 0.008 0.000 0.289 76 N C -2.046 173.452 175.510 -0.020 0.000 1.074 76 N CA 0.171 53.221 53.050 -0.001 0.000 0.905 76 N CB 1.732 40.218 38.487 -0.002 0.000 1.586 76 N HN -0.626 7.604 8.380 -0.006 0.146 0.490 77 N N 0.147 118.837 118.700 -0.016 0.000 2.696 77 N HA -0.292 4.438 4.740 -0.017 0.000 0.271 77 N C -2.223 173.240 175.510 -0.079 0.000 0.997 77 N CA 0.378 53.409 53.050 -0.031 0.000 0.801 77 N CB -0.869 37.604 38.487 -0.024 0.000 0.913 77 N HN 0.281 8.660 8.380 -0.002 0.000 0.557 78 P HA 0.036 4.292 4.420 -0.273 0.000 0.273 78 P C 0.501 177.588 177.300 -0.354 0.000 1.250 78 P CA -0.786 62.136 63.100 -0.296 0.000 0.793 78 P CB 0.788 32.239 31.700 -0.416 0.000 1.011 79 A N 0.774 123.272 122.820 -0.537 0.000 2.032 79 A HA -0.320 3.868 4.320 -0.219 0.000 0.221 79 A C 1.773 179.187 177.584 -0.285 0.000 1.165 79 A CA 2.762 54.557 52.037 -0.403 0.000 0.645 79 A CB -0.243 18.519 19.000 -0.397 0.000 0.807 79 A HN 0.679 8.447 8.150 -0.637 0.000 0.453 80 F N -6.053 113.894 119.950 -0.006 0.000 2.163 80 F HA -0.287 4.235 4.527 -0.008 0.000 0.297 80 F C 1.750 177.550 175.800 -0.001 0.000 1.094 80 F CA 1.771 59.766 58.000 -0.008 0.000 1.290 80 F CB -1.305 37.685 39.000 -0.017 0.000 1.017 80 F HN -0.292 7.127 8.300 -1.436 0.019 0.483 81 V N 0.122 120.099 119.914 0.105 0.000 2.358 81 V HA -0.500 3.670 4.120 0.083 0.000 0.246 81 V C 2.097 178.208 176.094 0.029 0.000 1.047 81 V CA 3.983 66.320 62.300 0.061 0.000 1.035 81 V CB -0.734 31.112 31.823 0.038 0.000 0.658 81 V HN -0.700 7.510 8.190 0.032 0.000 0.452 82 S N -0.019 115.676 115.700 -0.008 0.000 2.382 82 S HA -0.430 4.038 4.470 -0.003 0.000 0.228 82 S C 1.629 176.237 174.600 0.014 0.000 1.027 82 S CA 3.645 61.839 58.200 -0.009 0.000 0.991 82 S CB -0.208 62.968 63.200 -0.040 0.000 0.823 82 S HN 0.228 8.510 8.310 -0.047 0.000 0.469 83 R N 1.536 122.056 120.500 0.033 0.000 2.073 83 R HA -0.279 4.087 4.340 0.042 0.000 0.234 83 R C 2.118 178.453 176.300 0.059 0.000 1.134 83 R CA 3.457 59.591 56.100 0.057 0.000 0.952 83 R CB -0.206 30.152 30.300 0.098 0.000 0.850 83 R HN 0.102 8.273 8.270 0.027 0.116 0.433 84 V N -2.431 117.524 119.914 0.067 0.000 2.407 84 V HA -0.430 3.726 4.120 0.060 0.000 0.248 84 V C 1.951 178.072 176.094 0.045 0.000 1.055 84 V CA 4.004 66.339 62.300 0.058 0.000 1.049 84 V CB -1.095 30.764 31.823 0.060 0.000 0.662 84 V HN -0.042 8.197 8.190 0.083 0.000 0.455 85 Q N 0.355 120.177 119.800 0.037 0.000 2.096 85 Q HA -0.308 4.049 4.340 0.029 0.000 0.204 85 Q C 2.709 178.722 176.000 0.023 0.000 0.982 85 Q CA 3.388 59.208 55.803 0.027 0.000 0.850 85 Q CB -0.157 28.593 28.738 0.020 0.000 0.901 85 Q HN 0.055 8.348 8.270 0.038 0.000 0.422 86 T N 2.255 116.822 114.554 0.022 0.000 2.809 86 T HA -0.253 4.106 4.350 0.014 0.000 0.260 86 T C 2.003 176.717 174.700 0.022 0.000 1.039 86 T CA 4.256 66.367 62.100 0.019 0.000 1.141 86 T CB 0.345 69.222 68.868 0.016 0.000 0.869 86 T HN -0.215 8.039 8.240 0.024 0.000 0.437 87 L N 0.766 122.009 121.223 0.032 0.000 2.141 87 L HA -0.144 4.213 4.340 0.029 0.000 0.209 87 L C 1.305 178.196 176.870 0.036 0.000 1.094 87 L CA 3.423 58.286 54.840 0.038 0.000 0.763 87 L CB -0.812 41.281 42.059 0.057 0.000 0.908 87 L HN 0.364 8.511 8.230 0.037 0.105 0.437 88 I N -0.721 119.871 120.570 0.036 0.000 2.264 88 I HA -0.503 3.691 4.170 0.039 0.000 0.248 88 I C 1.820 177.950 176.117 0.022 0.000 1.111 88 I CA 3.017 64.337 61.300 0.033 0.000 1.382 88 I CB -1.796 36.225 38.000 0.035 0.000 1.060 88 I HN 0.374 8.607 8.210 0.038 0.000 0.418 89 A N 0.054 122.884 122.820 0.017 0.000 1.877 89 A HA -0.253 4.072 4.320 0.009 0.000 0.216 89 A C 2.401 179.988 177.584 0.004 0.000 1.186 89 A CA 3.354 55.397 52.037 0.009 0.000 0.620 89 A CB -0.918 18.086 19.000 0.007 0.000 0.822 89 A HN -0.502 7.649 8.150 0.019 0.010 0.443 90 V N -1.094 118.821 119.914 0.002 0.000 2.358 90 V HA -0.373 3.738 4.120 -0.014 0.000 0.246 90 V C 1.941 178.026 176.094 -0.016 0.000 1.047 90 V CA 3.394 65.688 62.300 -0.010 0.000 1.035 90 V CB -0.762 31.052 31.823 -0.014 0.000 0.658 90 V HN -0.798 7.326 8.190 0.008 0.070 0.452 91 L N 0.256 121.479 121.223 0.000 0.000 2.046 91 L HA -0.376 3.957 4.340 -0.012 0.000 0.208 91 L C 1.754 178.628 176.870 0.007 0.000 1.077 91 L CA 3.467 58.312 54.840 0.008 0.000 0.747 91 L CB -0.561 41.524 42.059 0.043 0.000 0.896 91 L HN 0.622 8.747 8.230 0.013 0.112 0.432 92 S N -0.673 115.032 115.700 0.009 0.000 2.383 92 S HA -0.485 3.990 4.470 0.009 0.000 0.229 92 S C 2.063 176.662 174.600 -0.002 0.000 1.030 92 S CA 3.846 62.050 58.200 0.006 0.000 1.002 92 S CB -0.297 62.907 63.200 0.007 0.000 0.829 92 S HN 0.181 8.389 8.310 0.013 0.109 0.467 93 Q N 1.013 120.808 119.800 -0.008 0.000 2.046 93 Q HA -0.292 4.042 4.340 -0.010 0.000 0.200 93 Q C 2.524 178.512 176.000 -0.020 0.000 0.975 93 Q CA 3.266 59.061 55.803 -0.013 0.000 0.836 93 Q CB -0.096 28.632 28.738 -0.017 0.000 0.896 93 Q HN -0.561 7.619 8.270 -0.007 0.086 0.428 94 S N 0.637 116.318 115.700 -0.032 0.000 2.382 94 S HA -0.446 3.995 4.470 -0.048 0.000 0.228 94 S C 2.281 176.866 174.600 -0.025 0.000 1.027 94 S CA 3.855 62.028 58.200 -0.046 0.000 0.991 94 S CB -0.235 62.913 63.200 -0.087 0.000 0.823 94 S HN 0.282 8.572 8.310 -0.034 0.000 0.469 95 S N 3.169 118.863 115.700 -0.009 0.000 2.345 95 S HA -0.290 4.183 4.470 0.005 0.000 0.219 95 S C 1.820 176.420 174.600 0.001 0.000 1.031 95 S CA 4.349 62.550 58.200 0.003 0.000 0.984 95 S CB 0.021 63.228 63.200 0.012 0.000 0.874 95 S HN 0.412 8.608 8.310 -0.008 0.109 0.451 96 S N 2.344 118.043 115.700 -0.001 0.000 2.399 96 S HA -0.366 4.105 4.470 0.001 0.000 0.231 96 S C 1.732 176.331 174.600 -0.002 0.000 1.022 96 S CA 3.475 61.675 58.200 -0.001 0.000 0.983 96 S CB -0.330 62.869 63.200 -0.001 0.000 0.803 96 S HN 0.017 8.326 8.310 -0.001 0.000 0.480 97 N N 1.496 120.193 118.700 -0.006 0.000 2.084 97 N HA -0.282 4.456 4.740 -0.004 0.000 0.190 97 N C 1.288 176.798 175.510 0.000 0.000 1.030 97 N CA 2.827 55.874 53.050 -0.006 0.000 0.849 97 N CB 0.298 38.777 38.487 -0.014 0.000 1.012 97 N HN -0.016 8.351 8.380 -0.009 0.008 0.423 98 A N -0.587 122.234 122.820 0.001 0.000 1.972 98 A HA -0.199 4.130 4.320 0.015 0.000 0.219 98 A C 2.424 180.015 177.584 0.011 0.000 1.169 98 A CA 2.345 54.388 52.037 0.009 0.000 0.635 98 A CB -0.097 18.908 19.000 0.008 0.000 0.810 98 A HN -0.267 7.813 8.150 -0.004 0.068 0.446 99 I N -3.166 117.409 120.570 0.008 0.000 2.226 99 I HA -0.261 3.915 4.170 0.009 0.000 0.245 99 I C 1.087 177.210 176.117 0.009 0.000 1.100 99 I CA 1.946 63.251 61.300 0.008 0.000 1.374 99 I CB -0.305 37.699 38.000 0.005 0.000 1.057 99 I HN -0.291 7.841 8.210 0.005 0.081 0.413 100 S N -1.021 114.684 115.700 0.008 0.000 2.386 100 S HA 0.097 4.573 4.470 0.010 0.000 0.152 100 S C -1.379 173.225 174.600 0.006 0.000 1.511 100 S CA -0.200 58.005 58.200 0.008 0.000 1.246 100 S CB 0.820 64.024 63.200 0.005 0.000 1.338 100 S HN -0.509 7.805 8.310 0.006 0.000 0.409 101 G N 1.783 110.589 108.800 0.009 0.000 2.927 101 G HA2 -0.070 3.895 3.960 0.008 0.000 0.234 101 G HA3 -0.070 3.893 3.960 0.004 0.000 0.234 101 G C -0.939 173.968 174.900 0.011 0.000 3.444 101 G CA 0.244 45.349 45.100 0.008 0.000 0.715 101 G HN 0.069 8.367 8.290 0.013 0.000 0.422 102 A N 0.561 123.392 122.820 0.020 0.000 1.927 102 A HA -0.290 4.050 4.320 0.034 0.000 0.220 102 A C 0.351 177.950 177.584 0.026 0.000 1.185 102 A CA 1.146 53.201 52.037 0.031 0.000 0.639 102 A CB -0.451 18.576 19.000 0.044 0.000 0.820 102 A HN -0.023 8.139 8.150 0.020 0.000 0.451 103 T N -1.926 112.637 114.554 0.016 0.000 3.479 103 T HA -0.417 3.938 4.350 0.007 0.000 0.396 103 T C -0.448 174.259 174.700 0.011 0.000 0.768 103 T CA 0.958 63.064 62.100 0.009 0.000 1.954 103 T CB -1.491 67.377 68.868 0.001 0.000 1.731 103 T HN -0.071 8.160 8.240 0.015 0.018 0.661 104 G N -0.143 108.670 108.800 0.021 0.000 2.265 104 G HA2 -0.148 3.826 3.960 0.024 0.000 0.246 104 G HA3 -0.148 3.827 3.960 0.026 0.000 0.246 104 G C -1.238 173.701 174.900 0.065 0.000 1.299 104 G CA -0.775 44.344 45.100 0.031 0.000 1.117 104 G HN -0.728 7.576 8.290 0.023 0.000 0.485 105 G N -2.157 106.702 108.800 0.097 0.000 2.496 105 G HA2 -0.064 4.037 3.960 0.235 0.000 0.214 105 G HA3 -0.064 4.033 3.960 0.228 0.000 0.214 105 G C -0.990 174.030 174.900 0.200 0.000 1.234 105 G CA 0.448 45.669 45.100 0.202 0.000 0.807 105 G HN 0.228 8.563 8.290 0.077 0.000 0.543 106 S N -0.611 115.158 115.700 0.115 0.000 3.225 106 S HA -0.094 4.406 4.470 0.049 0.000 0.128 106 S C -0.392 174.230 174.600 0.037 0.000 0.806 106 S CA -0.658 57.579 58.200 0.062 0.000 0.814 106 S CB -0.551 62.669 63.200 0.033 0.000 1.476 106 S HN -0.674 7.695 8.310 0.099 0.000 0.608 107 A N 4.652 127.467 122.820 -0.008 0.000 1.346 107 A HA -0.405 3.833 4.320 -0.136 0.000 0.222 107 A C -0.918 176.556 177.584 -0.183 0.000 0.346 107 A CA 2.651 54.628 52.037 -0.101 0.000 1.095 107 A CB -1.202 17.748 19.000 -0.083 0.000 1.469 107 A HN 0.744 8.891 8.150 -0.006 0.000 0.722 108 F N -1.762 118.190 119.950 0.003 0.000 2.724 108 F HA 0.188 4.721 4.527 0.009 0.000 0.306 108 F C -0.570 175.235 175.800 0.009 0.000 1.100 108 F CA -1.007 56.995 58.000 0.003 0.000 1.255 108 F CB 1.220 40.215 39.000 -0.008 0.000 1.072 108 F HN -0.410 7.940 8.300 0.160 0.046 0.589 109 A N -0.676 122.246 122.820 0.170 0.000 2.640 109 A HA -0.461 3.902 4.320 0.073 0.000 0.300 109 A C -1.076 176.564 177.584 0.094 0.000 1.499 109 A CA 0.411 52.526 52.037 0.129 0.000 0.759 109 A CB -1.879 17.228 19.000 0.178 0.000 1.048 109 A HN -0.162 7.948 8.150 0.137 0.123 0.450 110 Q N -4.773 115.044 119.800 0.029 0.000 2.423 110 Q HA -0.522 3.805 4.340 -0.022 0.000 0.332 110 Q C -0.802 175.214 176.000 0.027 0.000 1.355 110 Q CA 0.787 56.587 55.803 -0.004 0.000 0.947 110 Q CB -2.497 26.203 28.738 -0.063 0.000 1.189 110 Q HN 0.439 8.726 8.270 0.029 0.000 0.418 111 S N -2.911 112.819 115.700 0.050 0.000 3.711 111 S HA -0.450 4.077 4.470 0.095 0.000 0.374 111 S C -0.358 174.295 174.600 0.088 0.000 0.969 111 S CA 0.796 59.029 58.200 0.055 0.000 1.198 111 S CB -0.834 62.357 63.200 -0.016 0.000 0.903 111 S HN -0.136 8.227 8.310 0.088 0.000 0.493 112 Q N -6.036 113.840 119.800 0.127 0.000 2.452 112 Q HA -0.479 3.941 4.340 0.134 0.000 0.318 112 Q C -1.029 175.033 176.000 0.104 0.000 1.386 112 Q CA 1.720 57.593 55.803 0.117 0.000 0.872 112 Q CB -2.219 26.579 28.738 0.100 0.000 1.151 112 Q HN 0.193 8.559 8.270 0.160 0.000 0.417 113 A N -2.182 120.716 122.820 0.129 0.000 2.843 113 A HA 0.106 4.485 4.320 0.099 0.000 0.248 113 A C -2.001 175.714 177.584 0.218 0.000 0.904 113 A CA 0.083 52.195 52.037 0.125 0.000 1.091 113 A CB 1.199 20.249 19.000 0.083 0.000 1.208 113 A HN 0.036 8.273 8.150 0.145 0.000 0.476 114 F N -0.057 119.905 119.950 0.021 0.000 2.659 114 F HA 0.104 4.640 4.527 0.015 0.000 0.342 114 F C -1.337 174.472 175.800 0.015 0.000 1.168 114 F CA -0.931 57.080 58.000 0.018 0.000 1.003 114 F CB 2.548 41.562 39.000 0.022 0.000 1.267 114 F HN -0.640 7.805 8.300 0.242 0.000 0.463 115 Q N 8.156 127.799 119.800 -0.262 0.000 2.837 115 Q HA 0.042 4.287 4.340 -0.158 0.000 0.235 115 Q C -0.622 175.118 176.000 -0.433 0.000 1.348 115 Q CA -0.001 55.648 55.803 -0.257 0.000 0.990 115 Q CB -0.398 28.258 28.738 -0.136 0.000 1.570 115 Q HN 0.428 8.607 8.270 -0.152 0.000 0.575 116 Q N 0.935 120.472 119.800 -0.439 0.000 2.626 116 Q HA 0.281 4.430 4.340 -0.319 0.000 0.300 116 Q C -1.020 174.880 176.000 -0.167 0.000 0.988 116 Q CA -0.823 54.745 55.803 -0.392 0.000 0.761 116 Q CB 2.203 30.522 28.738 -0.698 0.000 1.494 116 Q HN -0.355 7.692 8.270 -0.316 0.033 0.439 117 S N -0.577 115.061 115.700 -0.103 0.000 2.727 117 S HA 0.298 4.747 4.470 -0.034 0.000 0.249 117 S C -0.951 173.642 174.600 -0.011 0.000 1.079 117 S CA -0.093 58.081 58.200 -0.044 0.000 0.912 117 S CB 1.231 64.406 63.200 -0.042 0.000 0.861 117 S HN 0.237 8.478 8.310 -0.116 0.000 0.484 118 A N 0.000 122.818 122.820 -0.003 0.000 2.254 118 A HA 0.000 4.342 4.320 0.037 0.000 0.244 118 A CA 0.000 52.051 52.037 0.024 0.000 0.836 118 A CB 0.000 19.008 19.000 0.013 0.000 0.831 118 A HN 0.000 8.402 8.150 -0.024 -0.266 0.486